4-[3-(2,5-dioxopyrrolidin-1-yl)propanamido]benzoic acid

• ChemBase ID: 276754
• Molecular Formular: C14H14N2O5
• Molecular Mass: 290.27136
• Monoisotopic Mass: 290.09027156
• SMILES: N1(C(=O)CCC1=O)CCC(=O)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)O)CCN1C(=O)CCC1=O
• InChI: InChI=1S/C14H14N2O5/c17-11(7-8-16-12(18)5-6-13(16)19)15-10-3-1-9(2-4-10)14(20)21/h1-4H,5-8H2,(H,15,17)(H,20,21)
• InChIKey: OMOFHYJJGQSVOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2,5-dioxopyrrolidin-1-yl)propanamido]benzoic acid
• IUPAC Traditional name: 4-[3-(2,5-dioxopyrrolidin-1-yl)propanamido]benzoic acid
• Synonyms: 4-[3-(2,5-dioxopyrrolidin-1-yl)propanamido]benzoic acid

Database IDs

• MDL Number: MFCD13667316
• PubChem SID: 164332664
• PubChem CID: 43353174

CALCULATED PROPERTIES

• Acid pKa: 4.1603875
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3191589
• LogD (pH = 7.4): -3.022929
• Log P: 0.037085354
• Molar Refractivity: 73.4956 cm^3
• Polarizability: 27.42423 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.815

Product Information

• Purity: 95%